Sharif Digital Repository

With the rapid progress of technology, the fabrication of smaller electronic and mechanical systems becomes more necessary. To make a small-scale system with better performance, one way is to create it from molecular components. In recent decade, many attempts have been devoted to the fabrication of molecular machines for manipulation of particles at nanoscales. In this project, the motion of two of most basic nanocars namely the Nanocar and the Nanotruck were simulated on gold and silver substrate at different conditions, both of four wheels and the nanotruck chassis is flexible. In the first chapter of this report, some of the most important natural and artificial machines are mentioned... 

Nanomachines are molecules inspired by natural molecular machines and are able to move and transport at the nanoscale. Due to the advancement of nanotechnology, the need to move materials and energy on a small scale is necessary more than ever. Nanocars are artificial molecular machines with chassis, axles, and wheels designed for nanoscale transport at materials’ surfaces. Understanding the dependence of surface dynamics of nanocars on the substrate’s physico-chemical properties is critical to the design of the transport properties of such man-made nanoscale devices. Among the multitude of potential substrates for the nanotransporters, graphene exhibits intrinsic ripples on its surface,... 

In the present thesis, the movement of the clusters of fullerenes and nanocars are separately investigated on graphene surface, using molecular dynamics simulations. Investigating the fullerene clusters with different populations, it is concluded that, as the number of molecules inside the cluster increases, the displacement range of the motion decreases. In fact, some parts of the energy of the fullerene cluster are wasted through the intermolecular interactions, and as a result, the mobility of the cluster diminishes. During the investigation of the three-dimensional structures of fullerene, the wetting property of the clusters is revealed relative to the graphene surface. The decrease of...